3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 562029
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C17H22N4O3/c1-10-8-18-14(13(4)16(10)23)9-19-15(22)5-6-21-12(3)7-11(2)20-17(21)24/h7-8H,5-6,9H2,1-4H3,(H,18,23)(H,19,22)
• InChIKey: XPJGIFXMDBOWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.792566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47562844
• LogD (pH = 7.4): 0.4784847
• Log P: 0.47869697
• 摩尔折射率: 91.7708 cm^3
• 极化性: 34.183178 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5